1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one

C11H17F3N2O — CID 156531716

IUPAC1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)C[C@@H]1C(F)(F)F
InChIInChI=1S/C11H17F3N2O/c1-4-10(17)16-6-5-15(8(2)3)7-9(16)11(12,13)14/h4,8-9H,1,5-7H2,2-3H3/t9-/m1/s1
InChIKeyNCJKCBLGPGRCER-SECBINFHSA-N
MW250.26 g/mol
LogP1.66
Rot. Bonds2

About 1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 156531716) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID156531716
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)C[C@@H]1C(F)(F)F
InChIInChI=1S/C11H17F3N2O/c1-4-10(17)16-6-5-15(8(2)3)7-9(16)11(12,13)14/h4,8-9H,1,5-7H2,2-3H3/t9-/m1/s1
InChIKeyNCJKCBLGPGRCER-SECBINFHSA-N
XLogP1.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (CID 156531716) is 1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(C)C)C[C@@H]1C(F)(F)F.
What is the InChIKey of 1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NCJKCBLGPGRCER-SECBINFHSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-4-10(17)16-6-5-15(8(2)3)7-9(16)11(12,13)14/h4,8-9H,1,5-7H2,2-3H3/t9-/m1/s1.
What are the key properties of 1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 250.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156531716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).